National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for Fe(CO)5 (Iron pentacarbonyl)

HF/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2198 78 A1' 2121  
2 A1 2143 102 A1' 2042  
3 A1 443 0 A1' 443  
4 A1 332 -81 A1' 413  
5 A1 235 -148 A2' 383  
6 A1 89 -1945 A2" 2034  
7 A2 258 -361 A2" 619  
8 B1 465 36 A2" 429  
9 B1 88 -12 A2" 100  
10 B2 2070 57 E' 2013  
11 B2 354 -1660 E' 2013  
12 B2 178 -467 E' 645  
13 B2 53 -592 E' 645  
14 E 2025 1483 E' 543  
15 E 481 6 E' 474  
16 E 427 322 E' 105  
17 E 335 260 E' 74  
18 E 286 -202 E" 488  
19 E 90 -285 E" 375  
20 E 70 -27 E" 97  
The calculated vibrational frequencies were scaled by 0.8985

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.